4-Cyano-3-fluorophenyl 4-(trans-4-propylcyclohexyl)benzoate

Introduction

CAS No. :	92118-82-6	MDL No. :	MFCD11053365
Formula :	C23H24FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WODHCUQSMMCWJW-UHFFFAOYSA-N
M.W :	365.44	Pubchem ID :	615302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.82
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.16
Log Po/w (XLOGP3) :	7.02
Log Po/w (WLOGP) :	6.41
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	5.94
Consensus Log Po/w :	5.67

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000126 mg/ml ; 0.000000346 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.89
Solubility :	0.00000473 mg/ml ; 0.0000000129 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000175 mg/ml ; 0.0000000478 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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